3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate

C23H17N2O4- — CID 7326870

IUPAC3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2cc(C(=O)[O-])ccc2C)o1
InChIInChI=1S/C23H18N2O4/c1-14-7-8-16(23(27)28)12-19(14)21-10-9-18(29-21)11-17(13-24)22(26)25-20-6-4-3-5-15(20)2/h3-12H,1-2H3,(H,25,26)(H,27,28)/p-1/b17-11+
InChIKeyBMJFQNNKXKYOQP-GZTJUZNOSA-M
MW385.40 g/mol
LogP3.47
Rot. Bonds5

About 3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate

3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate (PubChem CID 7326870) has the molecular formula C23H17N2O4- and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate.

Molecular Properties

Compound Name3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate
PubChem CID7326870
Molecular FormulaC23H17N2O4-
Molecular Weight385.40 g/mol
Exact Mass385.12
IUPAC Name3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate
SMILESCc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2cc(C(=O)[O-])ccc2C)o1
InChIInChI=1S/C23H18N2O4/c1-14-7-8-16(23(27)28)12-19(14)21-10-9-18(29-21)11-17(13-24)22(26)25-20-6-4-3-5-15(20)2/h3-12H,1-2H3,(H,25,26)(H,27,28)/p-1/b17-11+
InChIKeyBMJFQNNKXKYOQP-GZTJUZNOSA-M
XLogP3.47
TPSA106.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate with MolForge

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Related Compounds

(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 18863278
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
(E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126013865
ethyl 4-[5-[2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 3745036
2-chloro-4-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355016
4-[5-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 7299730
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 18863426
(E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 126125133
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1354810
3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4653091
methyl 2-[[(E)-2-cyano-3-[5-(4-methyl-2-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]benzoate
CID 18863845
(Z)-N-(3-bromophenyl)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 18530827

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate?
The IUPAC name of 3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate (CID 7326870) is 3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate.
What is the SMILES notation for 3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate?
The canonical SMILES for 3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate is Cc1ccccc1NC(=O)/C(C#N)=C/c1ccc(-c2cc(C(=O)[O-])ccc2C)o1.
What is the InChIKey of 3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate?
The InChIKey is BMJFQNNKXKYOQP-GZTJUZNOSA-M. The full InChI is InChI=1S/C23H18N2O4/c1-14-7-8-16(23(27)28)12-19(14)21-10-9-18(29-21)11-17(13-24)22(26)25-20-6-4-3-5-15(20)2/h3-12H,1-2H3,(H,25,26)(H,27,28)/p-1/b17-11+.
What are the key properties of 3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate?
3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate has a molecular weight of 385.40 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate is sourced from PubChem (CID 7326870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).